GENERAL INFO
| Title: | tolpyralate_CONF1183_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/376182 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C21H28N2O9S |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| S1 | C15 | 1.787448 |
| S1 | C25 | 1.786490 |
| S1 | O4 | 1.455209 |
| S1 | O5 | 1.454408 |
| O2 | C16 | 1.353164 |
| O2 | C26 | 1.425633 |
| O3 | C27 | 1.410406 |
| O3 | C21 | 1.332450 |
| O6 | C18 | 1.214274 |
| O7 | C27 | 1.420049 |
| O7 | C32 | 1.331267 |
| O8 | C29 | 1.400104 |
| O8 | C31 | 1.398603 |
| O9 | C32 | 1.320001 |
| O9 | C33 | 1.422641 |
| O10 | C32 | 1.197540 |
| N11 | C21 | 1.338823 |
| N11 | N12 | 1.342022 |
| N11 | C23 | 1.449505 |
| N12 | C24 | 1.307604 |
| C13 | C16 | 1.399944 |
| C13 | C14 | 1.397092 |
| C13 | C22 | 1.502901 |
| C14 | C19 | 1.390743 |
| C14 | C18 | 1.501210 |
| C15 | C16 | 1.392124 |
| C15 | C20 | 1.386144 |
| C17 | C24 | 1.413006 |
| C17 | C21 | 1.391541 |
| C17 | C18 | 1.451546 |
| C19 | C20 | 1.380547 |
| C19 | H34 | 1.081608 |
| C20 | H35 | 1.080899 |
| C22 | H38 | 1.092073 |
| C22 | H37 | 1.088602 |
| C22 | H36 | 1.087316 |
| C23 | H40 | 1.087871 |
| C23 | H39 | 1.089942 |
| C23 | C28 | 1.517892 |
| C24 | H41 | 1.079652 |
| C25 | H43 | 1.089590 |
| C25 | H42 | 1.087315 |
| C25 | H44 | 1.085974 |
| C26 | C29 | 1.511624 |
| C26 | H45 | 1.092690 |
| C26 | H46 | 1.096054 |
| C27 | C30 | 1.503618 |
| C27 | H47 | 1.089422 |
| C28 | H50 | 1.088841 |
| C28 | H48 | 1.089071 |
| C28 | H49 | 1.089623 |
| C29 | H51 | 1.100302 |
| C29 | H52 | 1.092491 |
| C30 | H55 | 1.088371 |
| C30 | H54 | 1.089700 |
| C30 | H53 | 1.088641 |
| C31 | H58 | 1.098152 |
| C31 | H56 | 1.089370 |
| C31 | H57 | 1.097251 |
| C33 | H60 | 1.090025 |
| C33 | H59 | 1.086069 |
| C33 | H61 | 1.089816 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -2001.95256071 | Eh |
| Nuclear Repulsion | 3892.66685313 | Eh |
| Electronic Energy | -5894.61941384 | Eh |
| One Electron Energy | -10486.07050853 | Eh |
| Two Electron Energy | 4591.45109469 | Eh |
| Potential Energy | -3996.48179229 | Eh |
| Kinetic Energy | 1994.52923158 | Eh |
| Virial Ratio | 2.00372185 | |
| Dispersion correction | -0.036692953 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.60906 | 11.99597 | -2.61309 |
| y | -10.75842 | 10.41953 | -0.33889 |
| z | -21.54995 | 19.98158 | -1.56838 |
| μ [Debye] | 7.79419 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -2001.95256071 | Eh |
| Final Single Point Energy | -2001.98925366 | |
| Nuclear Repulsion | 3892.66685313 | Eh |
| Dispersion correction | -0.036692953 | Eh |
Report data
This HTML file
